2,2-dimethylpropoxy-hydroxy-methyl-sulfanylidene-λ5-phosphane

C6H15O2PS — CID 59024930

IUPAC2,2-dimethylpropoxy-hydroxy-methyl-sulfanylidene-λ5-phosphane
SMILESCC(C)(C)COP(C)(O)=S
InChIInChI=1S/C6H15O2PS/c1-6(2,3)5-8-9(4,7)10/h5H2,1-4H3,(H,7,10)
InChIKeyJNKBTBSTZRDVEH-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.98
Rot. Bonds2

About 2,2-dimethylpropoxy-hydroxy-methyl-sulfanylidene-λ5-phosphane

2,2-dimethylpropoxy-hydroxy-methyl-sulfanylidene-λ5-phosphane (PubChem CID 59024930) has the molecular formula C6H15O2PS and a molecular weight of 182.22 g/mol. Its IUPAC name is 2,2-dimethylpropoxy-hydroxy-methyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name2,2-dimethylpropoxy-hydroxy-methyl-sulfanylidene-λ5-phosphane
PubChem CID59024930
Molecular FormulaC6H15O2PS
Molecular Weight182.22 g/mol
Exact Mass182.05
IUPAC Name2,2-dimethylpropoxy-hydroxy-methyl-sulfanylidene-λ5-phosphane
SMILESCC(C)(C)COP(C)(O)=S
InChIInChI=1S/C6H15O2PS/c1-6(2,3)5-8-9(4,7)10/h5H2,1-4H3,(H,7,10)
InChIKeyJNKBTBSTZRDVEH-UHFFFAOYSA-N
XLogP1.98
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropoxy-hydroxy-methyl-sulfanylidene-λ5-phosphane?
The IUPAC name of 2,2-dimethylpropoxy-hydroxy-methyl-sulfanylidene-λ5-phosphane (CID 59024930) is 2,2-dimethylpropoxy-hydroxy-methyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for 2,2-dimethylpropoxy-hydroxy-methyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for 2,2-dimethylpropoxy-hydroxy-methyl-sulfanylidene-λ5-phosphane is CC(C)(C)COP(C)(O)=S.
What is the InChIKey of 2,2-dimethylpropoxy-hydroxy-methyl-sulfanylidene-λ5-phosphane?
The InChIKey is JNKBTBSTZRDVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O2PS/c1-6(2,3)5-8-9(4,7)10/h5H2,1-4H3,(H,7,10).
What are the key properties of 2,2-dimethylpropoxy-hydroxy-methyl-sulfanylidene-λ5-phosphane?
2,2-dimethylpropoxy-hydroxy-methyl-sulfanylidene-λ5-phosphane has a molecular weight of 182.22 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropoxy-hydroxy-methyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 59024930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).